Information card for entry 2217600

Structure parameters

• Chemical name: Bis(μ-3-hydroxybenzoato)- κ^2^<i>O</i>^1^:<i>O</i>^3^;κ^2^<i>O</i>^3^:<i>O</i>^1^-bis[bis(1<i>H</i>- benzimidazole-κ<i>N</i>^3^)(3-hydroxybenzoato-κ<i>O</i>)nickel(II)] bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)bis(3-hydroxybenzoato- κ<i>O</i>^1^)nickel(II) hexahydrate
• Formula: C84 H78 N12 Ni3 O24
• Calculated formula: C84 H78 N12 Ni3 O24
• SMILES: O([Ni](OC(=O)c1cc(O)ccc1)([n]1c[nH]c2ccccc12)[n]1c[nH]c2ccccc12)C(=O)c1cccc(O)c1.O(C(=O)c1cc(O)ccc1)[Ni]1(OC(=O)c2cc(ccc2)[OH][Ni](OC(=O)c2cc(O)ccc2)(OC(=O)c2cc([OH]1)ccc2)([n]1c[nH]c2ccccc12)[n]1c[nH]c2ccccc12)([n]1c[nH]c2ccccc12)[n]1c[nH]c2c1cccc2.O.O.O.O.O.O
• Title of publication: Bis(μ-3-hydroxybenzoato)-κ^2^<i>O</i>^1^:<i>O</i>^3^;κ^2^<i>O</i>^3^:<i>O</i>^1^-bis[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(3-hydroxybenzoato-κ<i>O</i>)nickel(II)] bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)bis(3-hydroxybenzoato-κ<i>O</i>^1^)nickel(II) hexahydrate
• Authors of publication: Hong Shen; Jing-Jing Nie; Jian-Rong Su; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m401 - m402
• a: 9.9926 ± 0.0012 Å
• b: 12.9504 ± 0.0015 Å
• c: 17.069 ± 0.002 Å
• α: 100.05 ± 0.02°
• β: 104.88 ± 0.03°
• γ: 101.75 ± 0.02°
• Cell volume: 2029.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes